2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid

C6H15NO5S — CID 22348500

IUPAC2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid
SMILESCC(O)N(CCS(=O)(=O)O)C(C)O
InChIInChI=1S/C6H15NO5S/c1-5(8)7(6(2)9)3-4-13(10,11)12/h5-6,8-9H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyVODNSLGRWMPTPX-UHFFFAOYSA-N
MW213.25 g/mol
LogP-1.15
Rot. Bonds5

About 2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid

2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid (PubChem CID 22348500) has the molecular formula C6H15NO5S and a molecular weight of 213.25 g/mol. Its IUPAC name is 2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid
PubChem CID22348500
Molecular FormulaC6H15NO5S
Molecular Weight213.25 g/mol
Exact Mass213.07
IUPAC Name2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid
SMILESCC(O)N(CCS(=O)(=O)O)C(C)O
InChIInChI=1S/C6H15NO5S/c1-5(8)7(6(2)9)3-4-13(10,11)12/h5-6,8-9H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyVODNSLGRWMPTPX-UHFFFAOYSA-N
XLogP-1.15
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(Bis(2-hydroxyethyl)amino)ethanesulphonic acid
CID 73243
N-(2-Hydroxyethyl)-N,N-Dimethyl-3-Sulfopropan-1-Aminium
CID 3016020
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfo-, inner salt
CID 4985784
Sodium 2-(bis(2-hydroxyethyl)amino)ethane-1-sulfonate
CID 23671640
Sodium 2-(dimethylamino)-1-hydroxyethanesulfonate
CID 71607346
2-[2-Hydroxyethyl(methyl)amino]ethanesulfonic acid
CID 13587844
Bis-hydroxyethylaminoethane sulfonic acid
CID 21932458
potassium N,N-bis-(hydroxyethyl)-2-aminoethanesulfonate
CID 58122640
3-[Bis(2-hydroxyethyl)amino]propanesulphonic acid
CID 94043
(2-Hydroxyethyl)dimethyl(3-sulphopropyl)ammonium hydroxide
CID 3016019
2-[Bis(2-hydroxyethyl)amino]ethanesulfonate
CID 4189398
(2-Hydroxyethyl)dimethyl(3-sulfopropyl)ammonium Hydroxide Inner Salt 98.0+%
CID 102269415

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid (CID 22348500) is 2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid is CC(O)N(CCS(=O)(=O)O)C(C)O.
What is the InChIKey of 2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid?
The InChIKey is VODNSLGRWMPTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO5S/c1-5(8)7(6(2)9)3-4-13(10,11)12/h5-6,8-9H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid?
2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid has a molecular weight of 213.25 g/mol, XLogP of -1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-hydroxyethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 22348500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).